N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C98H126B3ClF9N11O27S3 — CID 159407886

About N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159407886) has the molecular formula C98H126B3ClF9N11O27S3 and a molecular weight of 2225.21 g/mol. Its IUPAC name is N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159407886
• Molecular Formula: C98H126B3ClF9N11O27S3
• Molecular Weight: 2225.21 g/mol
• Exact Mass: 2223.78
• IUPAC Name: N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC=C(c2ncc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CO.FC(F)(F)N(c1ccccc1)C(F)(F)F.NC(=O)c1cnc(Cl)nc1-c1ccc(Oc2ccccc2)cc1.O=S=O.O=S=O
• InChI: InChI=1S/C26H26N4O4.C17H12ClN3O2.C15H26BNO4.C12H24B2O4.C10H14F3NO5S.C9H15NO3.C8H5F6N.CH4O.2O2S/c1-26(2,3)34-25(32)30-14-13-18(16-30)24-28-15-21(23(27)31)22(29-24)17-9-11-20(12-10-17)33-19-7-5-4-6-8-19;18-17-20-10-14(16(19)22)15(21-17)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;9-7(10,11)15(8(12,13)14)6-4-2-1-3-5-6;1-2;2*1-3-2/h4-13,15H,14,16H2,1-3H3,(H2,27,31);1-10H,(H2,19,22);8H,9-10H2,1-7H3;1-8H3;4H,5-6H2,1-3H3;4-6H2,1-3H3;1-5H;2H,1H3
• InChIKey: LOERRBYHKMPKQE-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 481.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 14
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2225.21
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159407886) is N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC=C(c2ncc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CO.FC(F)(F)N(c1ccccc1)C(F)(F)F.NC(=O)c1cnc(Cl)nc1-c1ccc(Oc2ccccc2)cc1.O=S=O.O=S=O.

What is the InChIKey of N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is LOERRBYHKMPKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4.C17H12ClN3O2.C15H26BNO4.C12H24B2O4.C10H14F3NO5S.C9H15NO3.C8H5F6N.CH4O.2O2S/c1-26(2,3)34-25(32)30-14-13-18(16-30)24-28-15-21(23(27)31)22(29-24)17-9-11-20(12-10-17)33-19-7-5-4-6-8-19;18-17-20-10-14(16(19)22)15(21-17)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;9-7(10,11)15(8(12,13)14)6-4-2-1-3-5-6;1-2;2*1-3-2/h4-13,15H,14,16H2,1-3H3,(H2,27,31);1-10H,(H2,19,22);8H,9-10H2,1-7H3;1-8H3;4H,5-6H2,1-3H3;4-6H2,1-3H3;1-5H;2H,1H3;;.

What are the key properties of N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2225.21 g/mol, XLogP of 18.39, 14 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(trifluoromethyl)aniline;tert-butyl 3-[5-carbamoyl-4-(4-phenoxyphenyl)pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;2-chloro-4-(4-phenoxyphenyl)pyrimidine-5-carboxamide;methanol;bis(sulfur dioxide);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159407886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).